CID 676116

3-benzoylacrylic acid

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

C1=CC=C(C=C1)C(=O)/C=C/C(=O)O

InChI

InChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+

InChIKey

PLPDHGOODMBBGN-VOTSOKGWSA-N

Compound name

(E)-4-oxo-4-phenylbut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 18
References: 565
Patents: 176.04735 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	177.05463	136.9
[M+Na]+	199.03657	148.2
[M+NH4]+	194.08117	143.9
[M+K]+	215.01051	143.1
[M-H]-	175.04007	137.1
[M+Na-2H]-	197.02202	142.4
[M]+	176.04680	138.2
[M]-	176.04790	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe